Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1ccc2oc3c(c(=O)c2c1)CCCC3
InChiKey
PIRKKCGJNJZIFE-UHFFFAOYSA-N
Route Content Hash
5a78f2f227be133ba5f423264a260a5add5385003ca45d107e47c82d35e3f10c
Route Signature
db6d6d16019dc8df5f4c3aef13ec7588b9ce57dae6e85c202dac0d59762dc594
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09zm00ej7qdd0js12kik",
"signature": "db6d6d16019dc8df5f4c3aef13ec7588b9ce57dae6e85c202dac0d59762dc594",
"contentHash": "5a78f2f227be133ba5f423264a260a5add5385003ca45d107e47c82d35e3f10c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zm00ei7qddswida7wq",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07273",
"moleculeId": "nb8socy4knhhc5r0ozicbswx",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nb8socy4knhhc5r0ozicbswx",
"inchikey": "PIRKKCGJNJZIFE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2oc3c(c(=O)c2c1)CCCC3"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09zn00ek7qdda0mfmhvi",
"routeId": "cmisc09zm00ej7qdd0js12kik",
"moleculeId": "nb8socy4knhhc5r0ozicbswx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04290954;;87479\",\"rsmi\":\"CC(=O)[OH:3].N#[C:2][c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9]1)[o:10][c:11]1[c:12]([c:17]2=[O:18])[CH2:13][CH2:14][CH2:15][CH2:16]1.O=S(O)(O)=[O:1]>O.O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9]1)[o:10][c:11]1[c:12]([c:17]2=[O:18])[CH2:13][CH2:14][CH2:15][CH2:16]1\"}",
"molecule": {
"id": "nb8socy4knhhc5r0ozicbswx",
"inchikey": "PIRKKCGJNJZIFE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2oc3c(c(=O)c2c1)CCCC3"
},
"children": [
{
"id": "cmisc09zn00el7qddketpw01v",
"routeId": "cmisc09zm00ej7qdd0js12kik",
"moleculeId": "xtizj8ylgd6ik8ysus7j3rqr",
"parentId": "cmisc09zn00ek7qdda0mfmhvi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xtizj8ylgd6ik8ysus7j3rqr",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"children": []
},
{
"id": "cmisc09zn00em7qddxpu3auqx",
"routeId": "cmisc09zm00ej7qdd0js12kik",
"moleculeId": "i6idwxko39zhfprb7n3c6nam",
"parentId": "cmisc09zn00ek7qdda0mfmhvi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04290954;;87478\",\"rsmi\":\"Br[c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[o:9][c:10]1[c:11]([c:16]2=[O:17])[CH2:12][CH2:13][CH2:14][CH2:15]1.C[N:1]1CCC[C:2]1=O>Cl.O>[N:1]#[C:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[o:9][c:10]1[c:11]([c:16]2=[O:17])[CH2:12][CH2:13][CH2:14][CH2:15]1\"}",
"molecule": {
"id": "i6idwxko39zhfprb7n3c6nam",
"inchikey": "VSGGERJSQCCMBD-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2oc3c(c(=O)c2c1)CCCC3"
},
"children": [
{
"id": "cmisc09zn00eo7qdd9h7pbnww",
"routeId": "cmisc09zm00ej7qdd0js12kik",
"moleculeId": "k0d8t8hrry2p1d677kdrz0tp",
"parentId": "cmisc09zn00em7qddxpu3auqx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k0d8t8hrry2p1d677kdrz0tp",
"inchikey": "SECXISVLQFMRJM-UHFFFAOYSA-N",
"smiles": "CN1CCCC1=O"
},
"children": []
},
{
"id": "cmisc09zn00ep7qddagdpw8gv",
"routeId": "cmisc09zm00ej7qdd0js12kik",
"moleculeId": "ib0czydpicxaifuzcwuu3mon",
"parentId": "cmisc09zn00em7qddxpu3auqx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ib0czydpicxaifuzcwuu3mon",
"inchikey": "DNZIRCDMTRDBLU-UHFFFAOYSA-N",
"smiles": "O=c1c2c(oc3ccc(Br)cc13)CCCC2"
},
"children": []
}
]
},
{
"id": "cmisc09zn00en7qddm5biwnwy",
"routeId": "cmisc09zm00ej7qdd0js12kik",
"moleculeId": "en60sugxvljwzuvowb7ulln3",
"parentId": "cmisc09zn00ek7qdda0mfmhvi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "en60sugxvljwzuvowb7ulln3",
"inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)O"
},
"children": []
}
]
}
}